FAIRMol

OHD_TB2022_32

Pose ID 10914 Compound 555 Pose 71

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OHD_TB2022_32
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native mixed SASA done
Strain ΔE
82.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.42, Jaccard 0.20, H-bond role recall 0.00
Burial
83%
Hydrophobic fit
46%
Reason: strain 82.5 kcal/mol
strain ΔE 82.5 kcal/mol 2 protein-contact clashes 36% of hydrophobic surface appears solvent-exposed (4/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.044 kcal/mol/HA) ✓ Good fit quality (FQ -9.86) ✓ Strong H-bond network (16 bonds) ✓ Deep burial (83% SASA buried) ✗ Extreme strain energy (82.5 kcal/mol) ✗ Geometry warnings ✗ Severe protein-contact clashes (12)
Score
-29.232
kcal/mol
LE
-1.044
kcal/mol/HA
Fit Quality
-9.86
FQ (Leeson)
HAC
28
heavy atoms
MW
443
Da
LogP
-2.27
cLogP
Strain ΔE
82.5 kcal/mol
SASA buried
83%
Lipo contact
46% BSA apolar/total
SASA unbound
620 Ų
Apolar buried
238 Ų

Interaction summary

HB 16 HY 9 PI 1 CLASH 2 ⚠ Exposure 36%
⚠️Partial hydrophobic solvent exposure
36% of hydrophobic surface appears solvent-exposed (4/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 11 Buried (contacted) 7 Exposed 4 LogP -2.27 H-bonds 16
Exposed fragments: aliphatic chain/group (4 atoms exposed)
Final rank1.580Score-29.232
Inter norm-1.011Intra norm-0.033
Top1000noExcludedno
Contacts18H-bonds16
Artifact reasongeometry warning; 3 clashes; 12 protein contact clashes; high strain Δ 82.0
Residues
ALA284 ARG228 ARG287 FAD501 GLY195 GLY196 GLY197 GLY286 ILE199 ILE226 ILE285 LEU227 LEU332 LEU334 MET333 PHE198 SER200 TYR221

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap5Native recall0.42
Jaccard0.20RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall1.00

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
42 0.8989299752623506 -1.26856 -30.9822 4 12 0 0.00 0.00 - no Open
71 1.5801052430540334 -1.01131 -29.2316 16 18 5 0.42 0.00 - no Current
70 1.60132418319177 -0.936258 -26.4623 8 20 0 0.00 0.00 - no Open
64 2.0505650579125 -1.23076 -23.3015 11 18 0 0.00 0.00 - no Open
63 2.3502887813057387 -1.0428 -13.8344 9 20 0 0.00 0.00 - no Open
81 3.240535762876825 -0.962735 -16.0402 11 18 0 0.00 0.00 - no Open
60 3.6631475468222012 -0.754843 -7.77728 11 14 0 0.00 0.00 - no Open
56 3.675610673525081 -0.999244 -14.1763 16 16 0 0.00 0.00 - no Open
75 3.7683605221794902 -0.958447 -21.714 10 20 0 0.00 0.00 - no Open
43 4.172514585544348 -1.49933 -37.9089 16 21 0 0.00 0.00 - no Open
70 4.45776064754174 -0.739553 -22.7032 10 12 0 0.00 0.00 - no Open
56 4.64794465457073 -1.04399 -18.6626 15 15 0 0.00 0.00 - no Open
41 5.071666184180568 -0.896731 -29.8785 16 16 0 0.00 0.00 - no Open
26 5.1433613498224355 -0.882633 -21.1222 16 14 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -29.232kcal/mol
Ligand efficiency (LE) -1.0440kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.856
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 443.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -2.27
Lipinski: ≤ 5
Rotatable bonds 13

Conformational strain (MMFF94s)
Strain energy (ΔE) 82.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 84.64kcal/mol
Minimised FF energy 2.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 620.2Ų
Total solvent-accessible surface area of free ligand
BSA total 516.1Ų
Buried surface area upon binding
BSA apolar 238.1Ų
Hydrophobic contacts buried
BSA polar 278.0Ų
Polar contacts buried
Fraction buried 83.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 46.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6320.7Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2059.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)